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38 #ifndef INTEGRALS_1EL_KINETIC
39 #define INTEGRALS_1EL_KINETIC
int noOfSimplePrimitives
Definition: basisinfo.h:93
Treal template_blas_sqrt(Treal x)
Code for computing multipole moments, and multipole interaction and translation matrices.
Functionality for computing a single 2-electron integral, for two given primitive Gaussian distributi...
Code for 1-electron integrals, computation of kinetic-energy matrix T.
int noOfBasisFuncs
Definition: basisinfo.h:120
Constants for the number pi and some related numbers like sqrt(pi).
Definition: basisinfo.h:50
int get_basis_func_pair_list_simple(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, basis_func_index_pair_struct_1el *result_basisFuncPairList, int resultMaxCount)
Definition: basis_func_pair_list_1el.cc:184
Memory allocation/deallocation routines.
#define LOG_CAT_ERROR
Definition: output.h:47
double ergo_real
Definition: realtype.h:69
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284
Code for Boys function evaluation.
BoxSystem class representing a hierarchical data structure of boxes in 3D space (an oct-tree).
General functionality related to computation of integrals involving Gaussian basis functions.
Definition: basisinfo.h:112
Treal template_blas_fabs(Treal x)
#define ergo_new(cnt, type)
Definition: memorymanag.h:43
Functions for setting up lists of non-negligible basis function pairs, for 1-electron integrals.
int compute_T_matrix_sparse_linear(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition: integrals_1el_kinetic.cc:157
DistributionSpecStruct * simplePrimitiveList
Definition: basisinfo.h:123
int simplePrimitiveIndex
Definition: basisinfo.h:94
#define LOG_AREA_UNDEFINED
Definition: output.h:56
int get_product_simple_prims(const DistributionSpecStruct &primA_in, const DistributionSpecStruct &primB_in, DistributionSpecStruct resultList[], int maxCount, ergo_real threshold)
Definition: integrals_general.cc:91
Functionality for computing a single 1-electron integral, for a given primitive Gaussian distribution...
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
Definition: basisinfo.h:85
Code for setting up basis functions starting from shells.
BasisFuncStruct * basisFuncList
Definition: basisinfo.h:121
Vector3D centerCoords
Definition: basisinfo.h:90
#define LOG_AREA_INTEGRALS
Definition: output.h:60
char monomialInts[4]
nx, ny, nz
Definition: basisinfo.h:55
ergo_real get_largest_simple_integral(const BasisInfoStruct &basisInfo)
Computes the largest integral of any primitive in the basis set, when any x y z factors are ignored.
Definition: integrals_general.cc:343
static const ergo_real MATRIX_ELEMENT_THRESHOLD_VALUE
Definition: integrals_1el_kinetic.cc:63
ergo_real compute_integral_of_simple_prim(const DistributionSpecStruct &distr)
Definition: integrals_general.cc:318
ergo_real coeff
Coefficient A.
Definition: basisinfo.h:51
void ergo_free(void *p)
Definition: memorymanag.cc:68
int get_basis_func_extent_list(const BasisInfoStruct &basisInfo, ergo_real *basisFuncExtentList, ergo_real maxAbsValue)
Computes an "extent" for each basis function in the basis set.
Definition: integrals_general.cc:402
static ergo_real distance(const ergo_real *a, const ergo_real *b)
Coomputes distance between two points, they do not need to be of the Vector3D type.
Definition: dft_common.cc:526
static void do_derivative_of_simple_prim(const DistributionSpecStruct &prim, DistributionSpecStruct *resultList, int coord)
Definition: integrals_1el_kinetic.cc:68
ergo_real simplePrimTintegral(const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two...
Definition: integrals_1el_kinetic.cc:96
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
ergo_real exponent
exponent alfa
Definition: basisinfo.h:52
ergo_real simplePrimTintegral(const DistributionSpecStruct &prim1, const DistributionSpecStruct &prim2, int coord, ergo_real threshold)
Computes the contribution to kinetic energy integral along the cartesian coordinate coord between two...
Definition: integrals_1el_kinetic.cc:96
int compute_T_matrix_sparse_linear(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real boxSize, int *nvaluesList, int **colindList, ergo_real **valuesList)
Definition: integrals_1el_kinetic.cc:157
Functionality for writing output messages to a text file.
int compute_T_matrix_full(const BasisInfoStruct &basisInfo, ergo_real threshold, ergo_real *result)
Definition: integrals_1el_kinetic.cc:284